iterations/neb0_image01_iter20.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.467972495435 0.242765351958 0.471463140058} O1 1 1
14 {} {0.327758428279 0.250134835229 0.557262286474} Si1 2 1
14 {} {0.601229638101 0.330907183734 0.431185106863} Si2 3 1
8 {} {0.557285848851 0.475743962077 0.366678182821} O2 4 1
8 {} {0.332273260153 0.379028009478 0.658861995864} O3 5 1
14 {} {0.267300309933 0.514161879044 0.726448534443} Si3 6 1
14 {} {0.528510356067 0.638175373771 0.371807793946} Si4 7 1
1 {} {0.317132502658 0.125663221417 0.638695903504} H1 8 1
1 {} {0.213657894151 0.263068979355 0.461815810046} H2 9 1
1 {} {0.674615413333 0.249378824422 0.329918942576} H3 10 1
1 {} {0.685003233263 0.349998018333 0.554033695619} H4 11 1
1 {} {0.122094653842 0.489470289379 0.746852694094} H5 12 1
1 {} {0.341867473401 0.532819043246 0.85547714508} H6 13 1
1 {} {0.3874407755 0.68195825753 0.338719570015} H7 14 1
1 {} {0.613396062936 0.704448042061 0.271021091752} H8 15 1
1 {} {0.559353426147 0.688613737541 0.508349563684} H10 16 1
8 {} {0.270192163011 0.644049943423 0.626841019186} O 17 1
1 {} {0.343002198852 0.712132997674 0.615625514322} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end